PC-Compounds ::= {
  {
    id {
      id cid 70698646
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 6,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22
      },
      aid2 {
        6,
        6,
        7,
        8,
        12,
        9,
        10,
        12,
        13,
        20,
        9,
        13,
        10,
        14,
        11,
        15,
        16,
        17,
        23,
        24,
        18,
        25,
        19,
        26,
        20,
        27,
        21,
        28,
        19,
        29,
        30,
        22,
        22,
        31,
        32
      },
      order {
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32
        },
        conformers {
          {
            x {
              { 57295, 10, -4 },
              { 41206, 10, -4 },
              { -20435, 10, -4 },
              { -9921, 10, -4 },
              { -11309, 10, -4 },
              { 45134, 10, -4 },
              { -705, 10, -3 },
              { -29342, 10, -4 },
              { -1899, 10, -4 },
              { -23727, 10, -4 },
              { 12496, 10, -4 },
              { -22469, 10, -4 },
              { -1711, 10, -4 },
              { -42957, 10, -4 },
              { -32208, 10, -4 },
              { 21938, 10, -4 },
              { 16633, 10, -4 },
              { -51198, 10, -4 },
              { -4586, 10, -3 },
              { 35518, 10, -4 },
              { 30212, 10, -4 },
              { 39655, 10, -4 },
              { -32111, 10, -4 },
              { 8543, 10, -4 },
              { -47357, 10, -4 },
              { -28244, 10, -4 },
              { 18505, 10, -4 },
              { 9382, 10, -4 },
              { -61827, 10, -4 },
              { -52355, 10, -4 },
              { 33429, 10, -4 },
              { 50145, 10, -4 }
            },
            y {
              { 1228, 10, -4 },
              { 11804, 10, -4 },
              { 12621, 10, -4 },
              { -13203, 10, -4 },
              { 32105, 10, -4 },
              { 379, 10, -3 },
              { 10069, 10, -4 },
              { 2294, 10, -4 },
              { -3343, 10, -4 },
              { -10597, 10, -4 },
              { -6177, 10, -4 },
              { 25978, 10, -4 },
              { 22282, 10, -4 },
              { 4581, 10, -4 },
              { -21233, 10, -4 },
              { 94, 10, -4 },
              { -15126, 10, -4 },
              { -6201, 10, -4 },
              { -19048, 10, -4 },
              { -2582, 10, -4 },
              { -17805, 10, -4 },
              { -11531, 10, -4 },
              { 30781, 10, -4 },
              { 2457, 10, -3 },
              { 14462, 10, -4 },
              { -31311, 10, -4 },
              { 6964, 10, -4 },
              { -20058, 10, -4 },
              { -4605, 10, -4 },
              { -27394, 10, -4 },
              { -2477, 10, -3 },
              { -1386, 10, -3 }
            },
            z {
              { -8575, 10, -4 },
              { -19121, 10, -4 },
              { 2114, 10, -4 },
              { -374, 10, -4 },
              { 7486, 10, -4 },
              { -10302, 10, -4 },
              { 403, 10, -3 },
              { -1194, 10, -4 },
              { 253, 10, -3 },
              { -2314, 10, -4 },
              { 437, 10, -3 },
              { 4162, 10, -4 },
              { 7534, 10, -4 },
              { -3183, 10, -4 },
              { -5524, 10, -4 },
              { -3759, 10, -4 },
              { 14238, 10, -4 },
              { -6377, 10, -4 },
              { -7542, 10, -4 },
              { -2021, 10, -4 },
              { 15976, 10, -4 },
              { 7848, 10, -4 },
              { 3208, 10, -4 },
              { 10057, 10, -4 },
              { -2326, 10, -4 },
              { -6482, 10, -4 },
              { -11463, 10, -4 },
              { 2066, 10, -3 },
              { -7964, 10, -4 },
              { -10033, 10, -4 },
              { 23665, 10, -4 },
              { 949, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0436C69600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 696212, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45879, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10369192 42 16555905806479084512",
                  "10498660 4 18413105043765102620",
                  "10759866 29 18188486874220972251",
                  "10906281 52 18270968917486934861",
                  "11578080 2 17825633777864118964",
                  "11725454 13 14346068784641248854",
                  "12035759 4 18335426780714638300",
                  "12107183 9 17543060187368595634",
                  "12236239 1 18259982652466858866",
                  "12553582 1 18342165705141272295",
                  "12714826 92 17774999068301916571",
                  "12788726 201 18411982425571957707",
                  "13009979 54 18119795920890351898",
                  "13140716 1 18343011229872715177",
                  "14178342 30 17905023882009323490",
                  "14251757 5 18409449223833519943",
                  "14787075 74 18186521025241145427",
                  "14790565 3 17911244914805441225",
                  "15475509 8 17845675663531184661",
                  "15842332 3 18116995477411004962",
                  "16752209 62 18342450400873716355",
                  "17492 89 18265609875320960371",
                  "17959699 21 17749102275333461893",
                  "18222031 100 17916573354279600167",
                  "18681886 176 18411132559451290634",
                  "19319366 153 18040986380117285243",
                  "200 152 18259701198711757755",
                  "20510252 161 18057878052942433465",
                  "20511986 3 18115008745619741100",
                  "20642791 35 18342454897815621985",
                  "20715895 44 17539392246891422085",
                  "20871999 31 18411979157212725349",
                  "21029758 27 18410574020276035091",
                  "21267235 1 18342178916771885287",
                  "22182313 1 18125973140418822265",
                  "22907989 373 18192415399629760101",
                  "22950370 63 18412545431555626043",
                  "2297311 6 18202007628800151415",
                  "23352939 185 17917156112100023032",
                  "23366157 5 18046049721752599673",
                  "23402539 116 18342172267276060671",
                  "23557571 272 17846505789876871804",
                  "23558518 356 17977102353978099091",
                  "23559900 14 18272644662647702288",
                  "238078 22 18411983598172051043",
                  "25147074 1 18188489056586306106",
                  "266924 1 18261391096918594962",
                  "3004659 81 18188198823755027914",
                  "312423 11 18262240997800277490",
                  "335352 9 18342451561654077189",
                  "352729 6 17621868800223315713",
                  "474 4 17603595136139533100",
                  "495365 180 14129329677046507624",
                  "5385378 56 10738102635023871741",
                  "6034566 193 16156840259958194108",
                  "603831 33 18334010575409778154",
                  "67856867 119 18260257560833953304",
                  "68521 5 18342174458089228401",
                  "7097593 13 17686324387704298362",
                  "7164475 11 18337666400296295670",
                  "7364860 26 17912353531762994497",
                  "7615 1 18115864110137349336"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42109, 10, -2 },
                  { 1028, 10, -2 },
                  { 261, 10, -2 },
                  { 119, 10, -2 },
                  { 389, 10, -2 },
                  { 16, 10, -1 },
                  { -8, 10, -2 },
                  { -315, 10, -2 },
                  { -395, 10, -2 },
                  { -188, 10, -2 },
                  { 67, 10, -2 },
                  { 145, 10, -2 },
                  { -6, 10, -2 },
                  { -196, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 953195, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2209, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              4,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.52",
          "10 0.18",
          "11 0.09",
          "12 0.04",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.52",
          "20 0.13",
          "21 -0.15",
          "22 -0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.33",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 -0.63",
          "5 -0.57",
          "6 0.91",
          "7 -0.24",
          "8 -0.02",
          "9 0.45"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 1 acceptor",
          "1 1 anion",
          "1 2 acceptor",
          "1 4 acceptor",
          "3 3 5 12 cation",
          "5 3 5 7 12 13 rings",
          "6 11 16 17 20 21 22 rings",
          "6 3 4 7 8 9 10 rings",
          "6 8 10 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}